6-[4-bromo-3-(trifluoromethyl)phenyl]-5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-diene

C21H16BrF3O2S — CID 22907677

IUPAC6-[4-bromo-3-(trifluoromethyl)phenyl]-5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-diene
SMILESCS(=O)(=O)c1ccc(C2=CC3(C=C2c2ccc(Br)c(C(F)(F)F)c2)CC3)cc1
InChIInChI=1S/C21H16BrF3O2S/c1-28(26,27)15-5-2-13(3-6-15)16-11-20(8-9-20)12-17(16)14-4-7-19(22)18(10-14)21(23,24)25/h2-7,10-12H,8-9H2,1H3
InChIKeyIOCRUYYZJBKZRX-UHFFFAOYSA-N
MW469.32 g/mol
LogP6.13
Rot. Bonds3

About 6-[4-bromo-3-(trifluoromethyl)phenyl]-5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-diene

6-[4-bromo-3-(trifluoromethyl)phenyl]-5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-diene (PubChem CID 22907677) has the molecular formula C21H16BrF3O2S and a molecular weight of 469.32 g/mol. Its IUPAC name is 6-[4-bromo-3-(trifluoromethyl)phenyl]-5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-diene.

Molecular Properties

Compound Name6-[4-bromo-3-(trifluoromethyl)phenyl]-5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-diene
PubChem CID22907677
Molecular FormulaC21H16BrF3O2S
Molecular Weight469.32 g/mol
Exact Mass468.00
IUPAC Name6-[4-bromo-3-(trifluoromethyl)phenyl]-5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-diene
SMILESCS(=O)(=O)c1ccc(C2=CC3(C=C2c2ccc(Br)c(C(F)(F)F)c2)CC3)cc1
InChIInChI=1S/C21H16BrF3O2S/c1-28(26,27)15-5-2-13(3-6-15)16-11-20(8-9-20)12-17(16)14-4-7-19(22)18(10-14)21(23,24)25/h2-7,10-12H,8-9H2,1H3
InChIKeyIOCRUYYZJBKZRX-UHFFFAOYSA-N
XLogP6.13
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.32
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-[4-bromo-3-(trifluoromethyl)phenyl]-5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-diene?
The IUPAC name of 6-[4-bromo-3-(trifluoromethyl)phenyl]-5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-diene (CID 22907677) is 6-[4-bromo-3-(trifluoromethyl)phenyl]-5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-diene.
What is the SMILES notation for 6-[4-bromo-3-(trifluoromethyl)phenyl]-5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-diene?
The canonical SMILES for 6-[4-bromo-3-(trifluoromethyl)phenyl]-5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-diene is CS(=O)(=O)c1ccc(C2=CC3(C=C2c2ccc(Br)c(C(F)(F)F)c2)CC3)cc1.
What is the InChIKey of 6-[4-bromo-3-(trifluoromethyl)phenyl]-5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-diene?
The InChIKey is IOCRUYYZJBKZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrF3O2S/c1-28(26,27)15-5-2-13(3-6-15)16-11-20(8-9-20)12-17(16)14-4-7-19(22)18(10-14)21(23,24)25/h2-7,10-12H,8-9H2,1H3.
What are the key properties of 6-[4-bromo-3-(trifluoromethyl)phenyl]-5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-diene?
6-[4-bromo-3-(trifluoromethyl)phenyl]-5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-diene has a molecular weight of 469.32 g/mol, XLogP of 6.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-bromo-3-(trifluoromethyl)phenyl]-5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-diene is sourced from PubChem (CID 22907677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).